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{
"id": "mp-1176945",
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"structure_string": "Li8 Fe7 O15\n1.0\n1.503650 10.714855 0.000000\n-1.503650 10.714855 0.000000\n0.000000 1.507922 8.412466\nLi Fe O\n8 7 15\ndirect\n0.166004 0.166004 0.828164 Li\n0.033347 0.033347 0.765858 Li\n0.966653 0.966653 0.234142 Li\n0.833996 0.833996 0.171836 Li\n0.099037 0.099037 0.303265 Li\n0.234834 0.234834 0.370964 Li\n0.900963 0.900963 0.696735 Li\n0.765166 0.765166 0.629036 Li\n0.432991 0.432991 0.965778 Fe\n0.300225 0.300225 0.885026 Fe\n0.699775 0.699775 0.114974 Fe\n0.567009 0.567009 0.034222 Fe\n0.363484 0.363484 0.428479 Fe\n0.500000 0.500000 0.500000 Fe\n0.636516 0.636516 0.571521 Fe\n0.867557 0.867557 0.933715 O\n0.737570 0.737570 0.875924 O\n0.000000 0.000000 0.000000 O\n0.599229 0.599229 0.805365 O\n0.132443 0.132443 0.066285 O\n0.400771 0.400771 0.194635 O\n0.262430 0.262430 0.124076 O\n0.935439 0.935439 0.466377 O\n0.806780 0.806780 0.401856 O\n0.666300 0.666300 0.336293 O\n0.533786 0.533786 0.264491 O\n0.466214 0.466214 0.735509 O\n0.064561 0.064561 0.533623 O\n0.333700 0.333700 0.663707 O\n0.193220 0.193220 0.598144 O\n",
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"elements": [
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],
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"density": 4.204956520057679,
"density_atomic": 0.11067126655534897,
"volume": 271.07307012698175,
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"formula_full": "Li8 Fe7 O15",
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"spacegroup": 12
},
{
"id": "mp-625654",
"created_at": "2022-09-04T14:47:34.174789Z",
"structure_string": "Te8 H8 O24\n1.0\n4.975523 0.000000 0.000000\n0.000000 8.429960 0.000000\n0.000000 0.000000 11.713092\nTe H O\n8 8 24\ndirect\n0.981208 0.950195 0.111113 Te\n0.481208 0.049805 0.888887 Te\n0.481208 0.450195 0.388887 Te\n0.981208 0.549805 0.611113 Te\n0.847672 0.827754 0.397994 Te\n0.347672 0.172246 0.602006 Te\n0.347672 0.327754 0.102006 Te\n0.847672 0.672246 0.897994 Te\n0.480645 0.012129 0.373789 H\n0.980645 0.987871 0.626211 H\n0.980645 0.512129 0.126211 H\n0.480645 0.487871 0.873789 H\n0.405410 0.820191 0.180106 H\n0.905410 0.179809 0.819894 H\n0.905410 0.320191 0.319894 H\n0.405410 0.679809 0.680106 H\n0.747761 0.951940 0.240211 O\n0.247761 0.048060 0.759789 O\n0.247761 0.451940 0.259789 O\n0.747761 0.548060 0.740211 O\n0.524042 0.945909 0.440565 O\n0.024042 0.054091 0.559435 O\n0.024042 0.445909 0.059435 O\n0.524042 0.554091 0.940565 O\n0.662306 0.855010 0.831684 O\n0.162306 0.144990 0.168316 O\n0.162306 0.355010 0.668316 O\n0.662306 0.644990 0.331684 O\n0.232148 0.912867 0.978754 O\n0.732148 0.087133 0.021246 O\n0.732148 0.412867 0.521246 O\n0.232148 0.587133 0.478754 O\n0.790739 0.763525 0.057408 O\n0.290739 0.236475 0.942592 O\n0.290739 0.263525 0.442592 O\n0.790739 0.736475 0.557408 O\n0.216863 0.820714 0.204983 O\n0.716863 0.179286 0.795017 O\n0.716863 0.320714 0.295017 O\n0.216863 0.679286 0.704983 O\n",
"nsites": 40,
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"elements": [
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"H",
"O"
],
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"density_atomic": 0.08141870394121584,
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"formula_full": "Te8 H8 O24",
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"updated_at": "2021-11-28T01:38:09.820000Z",
"spacegroup": 33
},
{
"id": "mp-730154",
"created_at": "2022-09-04T14:47:34.221963Z",
"structure_string": "Na2 As6 H4 O18\n1.0\n7.338599 0.000000 0.000000\n-2.153224 7.410405 0.000000\n-2.417890 -3.637942 6.748276\nNa As H O\n2 6 4 18\ndirect\n0.685904 0.178327 0.959391 Na\n0.314096 0.821673 0.040609 Na\n0.636009 0.655492 0.832735 As\n0.363991 0.344508 0.167265 As\n0.847222 0.566753 0.523167 As\n0.152778 0.433247 0.476833 As\n0.809953 0.163749 0.544539 As\n0.190047 0.836251 0.455461 As\n0.878429 0.641463 0.077754 H\n0.121571 0.358537 0.922246 H\n0.629915 0.807252 0.374508 H\n0.370085 0.192748 0.625492 H\n0.608058 0.860546 0.954650 O\n0.391942 0.139454 0.045350 O\n0.726752 0.537284 0.967896 O\n0.273248 0.462716 0.032104 O\n0.892849 0.195426 0.775269 O\n0.107151 0.804574 0.224731 O\n0.819166 0.722944 0.739962 O\n0.180834 0.277056 0.260038 O\n0.907815 0.430638 0.318000 O\n0.092185 0.569362 0.682000 O\n0.604109 0.560096 0.352103 O\n0.395891 0.439904 0.647897 O\n0.601736 0.923498 0.365037 O\n0.398264 0.076502 0.634963 O\n0.993357 0.819224 0.539969 O\n0.006643 0.180776 0.460031 O\n0.681588 0.315816 0.499483 O\n0.318412 0.684184 0.500517 O\n",
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],
"chemical_system": "As-H-Na-O",
"density": 3.5634307260829456,
"density_atomic": 0.08174728102824948,
"volume": 366.98468282551045,
"volume_molar": 7.366778055797262,
"formula_full": "Na2 As6 H4 O18",
"formula_reduced": "NaAs3H2O9",
"formula_anonymous": "AB2C3D9",
"energy": -182.55646756,
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"updated_at": "2021-11-28T01:38:15.112000Z",
"spacegroup": 2
},
{
"id": "mp-1205047",
"created_at": "2022-09-04T14:47:34.372861Z",
"structure_string": "Ag4 H144 C60 S12 N24 Cl4\n1.0\n13.196300 0.042132 3.742213\n5.461473 12.263128 3.727902\n-0.039242 -0.006343 16.874958\nAg H C S N Cl\n4 144 60 12 24 4\ndirect\n0.326257 0.307500 0.544834 Ag\n0.673743 0.692500 0.455166 Ag\n0.324530 0.841211 0.973458 Ag\n0.675470 0.158789 0.026542 Ag\n0.503814 0.182426 0.411736 H\n0.496186 0.817574 0.588264 H\n0.493519 0.126338 0.286383 H\n0.506481 0.873662 0.713617 H\n0.709984 0.928304 0.475272 H\n0.290016 0.071696 0.524728 H\n0.879629 0.912715 0.555347 H\n0.120371 0.087285 0.444653 H\n0.192750 0.364884 0.429513 H\n0.807250 0.635116 0.570487 H\n0.132460 0.323549 0.289504 H\n0.867540 0.676451 0.710496 H\n0.917760 0.391288 0.486322 H\n0.082240 0.608712 0.513678 H\n0.839292 0.234363 0.550241 H\n0.160708 0.765637 0.449759 H\n0.364652 0.493082 0.428459 H\n0.635348 0.506918 0.571541 H\n0.492143 0.503534 0.298440 H\n0.507857 0.496466 0.701560 H\n0.386758 0.690412 0.504881 H\n0.613242 0.309588 0.495119 H\n0.211474 0.845562 0.599822 H\n0.788526 0.154438 0.400178 H\n0.447414 0.822652 0.103564 H\n0.552586 0.177348 0.896436 H\n0.612159 0.718450 0.232623 H\n0.387841 0.281550 0.767377 H\n0.678602 0.891852 0.033377 H\n0.321398 0.108148 0.966623 H\n0.878431 0.760733 0.943893 H\n0.121569 0.239267 0.056107 H\n0.137440 0.963686 0.088370 H\n0.862560 0.036314 0.911630 H\n0.029628 0.912089 0.213406 H\n0.970372 0.087911 0.786594 H\n0.918736 0.199565 0.014945 H\n0.081264 0.800435 0.985055 H\n0.952386 0.395128 0.923682 H\n0.047614 0.604872 0.076318 H\n0.345349 0.644627 0.073988 H\n0.654651 0.355373 0.926012 H\n0.223817 0.525356 0.201244 H\n0.776183 0.474644 0.798756 H\n0.365257 0.419322 0.005824 H\n0.634743 0.580678 0.994176 H\n0.166092 0.450888 0.946911 H\n0.833908 0.549112 0.053089 H\n0.715384 0.013934 0.351891 H\n0.284616 0.986066 0.648109 H\n0.610372 0.964118 0.379279 H\n0.389628 0.035882 0.620721 H\n0.596329 0.179219 0.260023 H\n0.403671 0.820781 0.739977 H\n0.625555 0.056395 0.227568 H\n0.374445 0.943605 0.772432 H\n0.638152 0.967404 0.648283 H\n0.361848 0.032596 0.351717 H\n0.728982 0.842242 0.611549 H\n0.271018 0.157758 0.388451 H\n0.788011 0.036880 0.594210 H\n0.211989 0.963120 0.405790 H\n0.834698 0.911784 0.664931 H\n0.165302 0.088216 0.335069 H\n0.961639 0.494693 0.399091 H\n0.038361 0.505307 0.600909 H\n0.085412 0.497326 0.336407 H\n0.914588 0.502674 0.663593 H\n0.008027 0.314969 0.352790 H\n0.991973 0.685031 0.647210 H\n0.999673 0.423034 0.267826 H\n0.000327 0.576966 0.732174 H\n0.959930 0.279261 0.657014 H\n0.040070 0.720739 0.342986 H\n0.828778 0.372280 0.628160 H\n0.171222 0.627720 0.371840 H\n0.964841 0.139681 0.587025 H\n0.035159 0.860319 0.412975 H\n0.837635 0.184774 0.659458 H\n0.162365 0.815226 0.340542 H\n0.371143 0.708204 0.382468 H\n0.628857 0.291796 0.617532 H\n0.503081 0.604206 0.398279 H\n0.496919 0.395794 0.601721 H\n0.361042 0.610992 0.281250 H\n0.638958 0.389008 0.718750 H\n0.481634 0.637032 0.248283 H\n0.518366 0.362968 0.751717 H\n0.305228 0.600420 0.675079 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C\n0.953057 0.628787 0.682010 C\n0.907728 0.304413 0.609680 C\n0.092272 0.695587 0.390320 C\n0.886104 0.209868 0.601115 C\n0.113896 0.790132 0.398885 C\n0.423351 0.620181 0.382449 C\n0.576649 0.379819 0.617551 C\n0.440986 0.591242 0.297599 C\n0.559014 0.408758 0.702401 C\n0.313185 0.672532 0.632772 C\n0.686815 0.327468 0.367228 C\n0.204333 0.773341 0.642840 C\n0.795667 0.226659 0.357160 C\n0.537777 0.876307 0.155326 C\n0.462223 0.123693 0.844674 C\n0.631950 0.788806 0.200331 C\n0.368050 0.211194 0.799669 C\n0.721641 0.878312 0.905896 C\n0.278359 0.121688 0.094104 C\n0.829727 0.776418 0.896126 C\n0.170273 0.223582 0.103874 C\n0.972310 0.070851 0.136478 C\n0.027690 0.929149 0.863522 C\n0.997461 0.998057 0.219817 C\n0.002539 0.001943 0.780183 C\n0.983859 0.242758 0.888484 C\n0.016141 0.757242 0.111516 C\n0.010896 0.340445 0.879317 C\n0.989104 0.659555 0.120683 C\n0.385282 0.474804 0.121692 C\n0.614718 0.525196 0.878308 C\n0.283569 0.454151 0.171812 C\n0.716431 0.545849 0.828188 C\n0.311660 0.485299 0.888903 C\n0.688340 0.514701 0.111097 C\n0.189946 0.508387 0.895755 C\n0.810054 0.491613 0.104245 C\n0.590699 0.076934 0.502667 C\n0.409301 0.923066 0.497333 C\n0.072051 0.331238 0.515925 C\n0.927949 0.668762 0.484075 C\n0.332289 0.569640 0.525634 C\n0.667711 0.430360 0.474366 C\n0.571452 0.839618 0.011131 C\n0.428548 0.160382 0.988869 C\n0.079578 0.086602 0.993035 C\n0.920422 0.913398 0.006965 C\n0.330420 0.582188 0.984961 C\n0.669580 0.417812 0.015039 C\n0.521925 0.161175 0.576759 S\n0.478075 0.838825 0.423241 S\n0.156947 0.255573 0.589447 S\n0.843053 0.744427 0.410553 S\n0.267062 0.492769 0.595783 S\n0.732938 0.507231 0.404217 S\n0.536600 0.799158 0.938678 S\n0.463400 0.200842 0.061322 S\n0.199691 0.040996 0.921129 S\n0.800309 0.959004 0.078871 S\n0.288549 0.704825 0.917970 S\n0.711451 0.295175 0.082030 S\n0.567881 0.107632 0.425026 N\n0.432119 0.892368 0.574974 N\n0.671737 0.976729 0.520329 N\n0.328263 0.023271 0.479671 N\n0.110015 0.378614 0.441529 N\n0.889985 0.621386 0.558471 N\n0.964842 0.345642 0.531822 N\n0.035158 0.654358 0.468178 N\n0.369155 0.556624 0.445474 N\n0.630845 0.443376 0.554526 N\n0.347585 0.646891 0.548728 N\n0.652415 0.353109 0.451272 N\n0.516373 0.840051 0.090452 N\n0.483627 0.159949 0.909548 N\n0.655950 0.871377 0.989518 N\n0.344050 0.128623 0.010482 N\n0.071295 0.035400 0.072493 N\n0.928705 0.964600 0.927507 N\n0.990008 0.176637 0.971423 N\n0.009992 0.823363 0.028577 N\n0.359081 0.573040 0.057680 N\n0.640919 0.426960 0.942320 N\n0.336882 0.491144 0.965548 N\n0.663118 0.508856 0.034452 N\n0.365360 0.354186 0.377382 Cl\n0.634640 0.645814 0.622618 Cl\n0.281792 0.804965 0.140462 Cl\n0.718208 0.195035 0.859538 Cl\n",
"nsites": 248,
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"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 1.314353279709431,
"density_atomic": 0.09087799602902329,
"volume": 2728.9334144295763,
"volume_molar": 6.626621429984808,
"formula_full": "Ag4 H144 C60 S12 N24 Cl4",
"formula_reduced": "AgH36C15S3N6Cl",
"formula_anonymous": "ABC3D6E15F36",
"energy": -1364.40809553,
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"updated_at": "2021-11-28T01:38:12.861000Z",
"spacegroup": 2
},
{
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